#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010635
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  201
_journal_page_last  205
_publ_section_title
;
1-Deoxy-1-(4-fluorophenyl)-\b-D-ribofuranose, its hemihydrate, and
1-deoxy-1-(2,4-difluorophenyl)-\b-D-ribofuranose: structural evidence
for intermolecular C-H...F-C interactions
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Bats, Jan W.'
  'Parsch, J\"org'
  'Engels, Joachim W.'
_chemical_formula_sum  'C11 H12 F2 O4'
_chemical_formula_weight  246.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  14.684(2)
_cell_length_b  4.6609(6)
_cell_length_c  15.772(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.476(11)
_cell_angle_gamma  90.00
_cell_volume  1064.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  134(2)
_exptl_crystal_density_diffrn  1.536
_diffrn_ambient_temperature  134(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  F2  .02678(6)  .7268(3)  .21085(7)  .0271(3) Uani d . 1 . . F
  F1  -.10379(8) 1.4124(3)  .00868(7)  .0318(3) Uani d . 1 . . F
  O5  -.37647(7)  .8548(3)  .42169(8)  .0196(2) Uani d . 1 . . O
  O4  -.23391(7)  .5471(3)  .27468(7)  .0190(3) Uani d . 1 . . O
  O3  -.15553(8)  .8680(3)  .48253(8)  .0196(3) Uani d . 1 . . O
  O2  -.06523(8)  .4483(3)  .40898(8)  .0197(3) Uani d . 1 . . O
  C6  -.13283(10)  .8192(4)  .19743(10)  .0172(3) Uani d . 1 . . C
  C7  -.20907(11)  .9690(4)  .15442(11)  .0204(3) Uani d . 1 . . C
  C2  -.09098(10)  .6931(4)  .35722(10)  .0160(3) Uani d . 1 . . C
  C9  -.11363(13) 1.2161(4)  .07061(11)  .0225(3) Uani d . 1 . . C
  C4  -.25176(10)  .6421(4)  .35703(11)  .0161(3) Uani d . 1 . . C
  C3  -.17079(10)  .8380(4)  .39217(10)  .0168(3) Uani d . 1 . . C
  C10  -.03547(11) 1.0737(4)  .10997(11)  .0232(4) Uani d . 1 . . C
  C5  -.34654(11)  .7837(4)  .34261(11)  .0203(3) Uani d . 1 . . C
  C1  -.13874(10)  .6002(4)  .26730(10)  .0164(3) Uani d . 1 . . C
  C11  -.04810(10)  .8765(4)  .17248(10)  .0195(3) Uani d . 1 . . C
  C8  -.20042(12) 1.1682(4)  .09082(12)  .0225(4) Uani d . 1 . . C
  H2  -.0395(13)  .810(5)  .3560(11)  .013(5) Uiso d . 1 . . H
  H8  -.2511(17) 1.264(7)  .0595(15)  .036(7) Uiso d . 1 . . H
  H7  -.2698(19)  .939(7)  .1719(16)  .041(7) Uiso d . 1 . . H
  H5B  -.3434(14)  .948(6)  .3124(12)  .016(5) Uiso d . 1 . . H
  H5A  -.3889(13)  .643(5)  .3089(12)  .013(5) Uiso d . 1 . . H
  HO5  -.3637(15)  .722(6)  .4545(14)  .024(6) Uiso d . 1 . . H
  H1  -.1144(15)  .417(5)  .2492(13)  .024(6) Uiso d . 1 . . H
  H10  .025(2) 1.115(8)  .0964(16)  .047(8) Uiso d . 1 . . H
  H4  -.2477(13)  .489(6)  .3949(12)  .016(5) Uiso d . 1 . . H
  H3  -.1834(15) 1.020(6)  .3674(13)  .021(5) Uiso d . 1 . . H
  HO2  -.0089(18)  .436(7)  .4163(15)  .038(7) Uiso d . 1 . . H
  HO3  -.1447(18)  .726(7)  .5058(16)  .033(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  F2  .0161(4)  .0324(6)  .0341(6)  .0064(4)  .0074(4)  .0093(5)
  F1  .0377(6)  .0293(7)  .0303(6)  .0020(5)  .0110(5)  .0115(5)
  O5  .0170(5)  .0194(6)  .0239(6)  .0058(5)  .0074(4)  .0023(5)
  O4  .0141(5)  .0216(6)  .0224(6)  -.0045(4)  .0068(4)  -.0051(5)
  O3  .0230(5)  .0159(6)  .0201(6)  .0005(5)  .0037(4)  -.0020(5)
  O2  .0129(5)  .0194(6)  .0271(6)  .0025(4)  .0043(4)  .0061(5)
  C6  .0165(6)  .0161(8)  .0191(7)  .0003(6)  .0039(5)  -.0024(6)
  C7  .0171(6)  .0217(8)  .0226(8)  .0011(6)  .0036(6)  -.0015(6)
  C2  .0137(6)  .0155(8)  .0191(7)  -.0006(6)  .0039(5)  .0004(6)
  C9  .0285(8)  .0198(9)  .0201(8)  -.0008(7)  .0061(6)  .0012(6)
  C4  .0137(6)  .0140(7)  .0212(8)  .0006(5)  .0050(5)  -.0007(6)
  C3  .0154(6)  .0136(7)  .0217(8)  .0006(6)  .0039(5)  -.0014(6)
  C10  .0223(7)  .0243(9)  .0249(8)  -.0014(7)  .0096(6)  .0029(7)
  C5  .0150(6)  .0247(9)  .0216(8)  .0045(6)  .0044(6)  .0007(6)
  C1  .0135(6)  .0163(8)  .0204(7)  -.0018(6)  .0059(5)  -.0015(6)
  C11  .0167(6)  .0196(9)  .0226(8)  .0029(6)  .0047(6)  .0010(6)
  C8  .0222(8)  .0222(9)  .0226(8)  .0035(6)  .0017(6)  -.0001(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  F2 C11 . 1.3575(18) ?
  F1 C9 . 1.363(2) ?
  O5 C5 . 1.428(2) ?
  O4 C4 . 1.4365(19) ?
  O4 C1 . 1.4428(17) ?
  O3 C3 . 1.4127(19) ?
  O2 C2 . 1.418(2) ?
  C6 C11 . 1.391(2) ?
  C6 C7 . 1.397(2) ?
  C6 C1 . 1.515(2) ?
  C7 C8 . 1.388(3) ?
  C2 C3 . 1.532(2) ?
  C2 C1 . 1.537(2) ?
  C9 C10 . 1.382(3) ?
  C9 C8 . 1.382(2) ?
  C4 C5 . 1.523(2) ?
  C4 C3 . 1.529(2) ?
  C10 C11 . 1.383(2) ?
_cod_database_code 2010635